methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl][(3-phenyloxolan-3-yl)methyl]amine

• ChemBase编号: 358675
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1(c(ncc1)C)CCN(CC1(c2ccccc2)COCC1)C
• Canonical SMILES: CN(CC1(COCC1)c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C18H25N3O/c1-16-19-9-10-21(16)12-11-20(2)14-18(8-13-22-15-18)17-6-4-3-5-7-17/h3-7,9-10H,8,11-15H2,1-2H3
• InChIKey: YYSOODAKEKZMHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl][(3-phenyloxolan-3-yl)methyl]amine
• IUPAC传统名: methyl[2-(2-methylimidazol-1-yl)ethyl][(3-phenyloxolan-3-yl)methyl]amine
• 别名: N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-[(3-phenyltetrahydrofuran-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.310569
• LogD (pH = 7.4): -0.23488924
• Log P: 1.8650916
• 摩尔折射率: 89.4009 cm^3
• 极化性: 34.569344 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -1.93
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6